Mrv0541 08141218052D          

 34 33  0  0  0  0            999 V2000
    4.1343    8.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    8.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    7.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193    6.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    6.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    5.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459    4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    3.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690    3.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106    3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805    3.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4222    2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1921    3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8337    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1215    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4799    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6568    2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6036    2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8915    1.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9134    3.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320    3.7946    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   15.5497    1.3749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5870    2.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7100    1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4267    2.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2453    2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684    2.0165    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441    5.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759    3.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26 23  2  0  0  0  0
 29 19  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
M  CHG  2  26   1  27  -1
M  RAD  2  24   3  26   2
M  END
> <DATABASE_ID>
M2MDB001554

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=[O+])OC(CO)COP([O-])(=O)OCC[N]

> <INCHI_IDENTIFIER>
InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h7-8,22,25H,2-6,9-21H2,1H3,(H,27,28)/q+1/p-1/b8-7+

> <INCHI_KEY>
QLFHRWIZXUHUNT-BQYQJAHWSA-M

> <FORMULA>
C23H43NO7P

> <MOLECULAR_WEIGHT>
476.5638

> <EXACT_MASS>
476.277714247

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.78488270944826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(3-hydroxy-2-{[(11E)-1-(λ³-oxidanyliumylidene)octadec-11-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
4.182069338187556

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.283887912587161

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8744572379820568

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1129600199213128

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
125.08729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(3-hydroxy-2-{[(11E)-1-(λ³-oxidanyliumylidene)octadec-11-en-1-yl]oxy}propyl phosphonato)oxy]ethyl}azanylidene

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21145

> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoethanolamine (N-C18:1)

$$$$